An extended hybrid density functional (X3LYP) with improved descriptions of nonbond interactions and thermodynamic properties of molecular systems

Journal of Chemical Physics

Volumn 122, Issue 1, 2005, Pages

  Xu, Xin ^a,b   Zhang, Qingsong ^b   Muller, Richard P ^b   Goddard, William A ^b  

^a XIAMEN UNIVERSITY   (China)

^b California Institute of Technology   (United States)

Author keywords

[No Author keywords available]

Indexed keywords

DNA; ELECTRONS; HYDROGEN BONDS; IONIZATION; NUCLEAR ENERGY; PROBABILITY DENSITY FUNCTION; PROTEINS; PROTONS; THERMODYNAMIC PROPERTIES;

DENSITY FUNCTIONAL THEORY (DFT); ENERGY DENSITY; GAUSSIAN DENSITY; WATER DIMERS;

MOLECULAR STRUCTURE;

EID: 22944447178     PISSN: 00219606     EISSN: None     Source Type: Journal    
DOI: 10.1063/1.1812257     Document Type: Article

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